1-(1H-imidazole-2-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 544360
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: C(=O)(c1ncc[nH]1)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1ncc[nH]1
• InChI: InChI=1S/C15H18N4O2/c1-11-2-3-12(18-10-11)15(21)4-8-19(9-5-15)14(20)13-16-6-7-17-13/h2-3,6-7,10,21H,4-5,8-9H2,1H3,(H,16,17)
• InChIKey: MOKRBWFNRNRGTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-imidazole-2-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-(1H-imidazole-2-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-(1H-imidazol-2-ylcarbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 9.82495
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.0573171
• LogD (pH = 7.4): 0.17488328
• Log P: 0.17821382
• 摩尔折射率: 78.1006 cm^3
• 极化性: 29.56688 Å^3

Provided by Chembridge

• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 2
• Log P: -0.6
• LOG S: -2.09